N-(2-chlorophenyl)-2,4-dinitro-6-(trifluoromethyl)aniline

C13H7ClF3N3O4 — CID 22769746

IUPACN-(2-chlorophenyl)-2,4-dinitro-6-(trifluoromethyl)aniline
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c(Nc2ccccc2Cl)c(C(F)(F)F)c1
InChIInChI=1S/C13H7ClF3N3O4/c14-9-3-1-2-4-10(9)18-12-8(13(15,16)17)5-7(19(21)22)6-11(12)20(23)24/h1-6,18H
InChIKeyJCDPOMPZQBGZPA-UHFFFAOYSA-N
MW361.66 g/mol
LogP4.92
Rot. Bonds4

About N-(2-chlorophenyl)-2,4-dinitro-6-(trifluoromethyl)aniline

N-(2-chlorophenyl)-2,4-dinitro-6-(trifluoromethyl)aniline (PubChem CID 22769746) has the molecular formula C13H7ClF3N3O4 and a molecular weight of 361.66 g/mol. Its IUPAC name is N-(2-chlorophenyl)-2,4-dinitro-6-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-(2-chlorophenyl)-2,4-dinitro-6-(trifluoromethyl)aniline
PubChem CID22769746
Molecular FormulaC13H7ClF3N3O4
Molecular Weight361.66 g/mol
Exact Mass361.01
IUPAC NameN-(2-chlorophenyl)-2,4-dinitro-6-(trifluoromethyl)aniline
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c(Nc2ccccc2Cl)c(C(F)(F)F)c1
InChIInChI=1S/C13H7ClF3N3O4/c14-9-3-1-2-4-10(9)18-12-8(13(15,16)17)5-7(19(21)22)6-11(12)20(23)24/h1-6,18H
InChIKeyJCDPOMPZQBGZPA-UHFFFAOYSA-N
XLogP4.92
TPSA98.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.66
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-2,4-dinitro-6-(trifluoromethyl)aniline?
The IUPAC name of N-(2-chlorophenyl)-2,4-dinitro-6-(trifluoromethyl)aniline (CID 22769746) is N-(2-chlorophenyl)-2,4-dinitro-6-(trifluoromethyl)aniline.
What is the SMILES notation for N-(2-chlorophenyl)-2,4-dinitro-6-(trifluoromethyl)aniline?
The canonical SMILES for N-(2-chlorophenyl)-2,4-dinitro-6-(trifluoromethyl)aniline is O=[N+]([O-])c1cc([N+](=O)[O-])c(Nc2ccccc2Cl)c(C(F)(F)F)c1.
What is the InChIKey of N-(2-chlorophenyl)-2,4-dinitro-6-(trifluoromethyl)aniline?
The InChIKey is JCDPOMPZQBGZPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClF3N3O4/c14-9-3-1-2-4-10(9)18-12-8(13(15,16)17)5-7(19(21)22)6-11(12)20(23)24/h1-6,18H.
What are the key properties of N-(2-chlorophenyl)-2,4-dinitro-6-(trifluoromethyl)aniline?
N-(2-chlorophenyl)-2,4-dinitro-6-(trifluoromethyl)aniline has a molecular weight of 361.66 g/mol, XLogP of 4.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-2,4-dinitro-6-(trifluoromethyl)aniline is sourced from PubChem (CID 22769746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).